[Wien] Charged cells using hybrid functionals

[Xavier Rocquefelte]

Dear Marcelo

Another option would be to do a chemical substitution of one element far 
from the probed atom, for which you want to estimate EFG, in such a way 
to compensate the charge.

This will allow you to use hybrid. Indeed, EFG is a local probe and thus 
using a supercell with a reasonnable separation between the probe and 
the compensation charge element (10 angström) you will have relevant 
results.

Cheers

Xavier


Le 24/01/2018 à 04:27, Marcelo Barbosa a écrit :
> Dear Gavin,
>
> Thank you very much for your answer.
>
> Since hybrid functional calculations for charged cells is still not 
> possible, do you think that a plausible approach to compare the EFG of 
> different charged states using hybrid functionals could be done by 
> calculating the variation in each EFG orbital component from PBE to 
> hybrid and then consider that a similar variation in each component 
> could be expected for the charged state, therefore enabling an 
> estimation of the EFG for the charged state?
>
> Best regards,
> Marcelo
>
>> On 12 Jan 2018, at 10:23, Gavin Abo <gsabo at crimson.ua.edu 
>> <mailto:gsabo at crimson.ua.edu>> wrote:
>>
>> In SRC_lapw0/inputpars.F, it looks like SWITCH3 corresponds with 
>> putting either KXC or screened exchange-correlation energy and no 
>> exchange-correlation potential (e.g., EX_SPBE VX_SPBE VX_NONE 
>> VC_NONE) in case.in0_grr.
>>
>> The message "Charged cell and SWITCH3 not possible", and "Charged 
>> cells AND E-tot decomposition not possible" message that you likely 
>> also have in case.output0_grr, seems to be the same as the post at 
>> the link you provided.  So yes, it seems that hybrid functional 
>> calculations for charged cells is still not possible.
>>
>> On 1/11/2018 12:08 AM, Marcelo Barbosa wrote:
>>> Dear Sirs,
>>>
>>> I’m trying to calculate a charged cell using hybrid functionals but 
>>> the following error shows up:
>>>
>>> "Charged cell and SWITCH3 not possible”
>>>
>>> Looking at the mailing list archive, I only found this link from 
>>> 2013 about this subject 
>>> (https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html) 
>>> but I’m not sure if the problem is related since I don’t know what 
>>> SWITCH3 corresponds to.
>>> Is it still not possible to use hybrid functionals for charged cells?
>>>
>>> Thank you for your help.
>>>
>>> Best regards,
>>> Marcelo
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>
>
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